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Investing.com -- Artificial intelligence startup SandboxAQ released a large dataset on Wednesday aimed at accelerating drug discovery by helping scientists predict how drugs bind to proteins in the human body.
The company, which spun out of Alphabet (NASDAQ:GOOGL)’s Google and has raised nearly $1 billion in venture capital, generated the data using Nvidia (NASDAQ:NVDA)’s chips rather than traditional laboratory experiments. This synthetic data will be incorporated into AI models designed to quickly determine if pharmaceutical molecules will bind to target proteins - a critical step in drug development.
SandboxAQ’s approach combines traditional scientific computing with AI advancements to address a fundamental challenge in drug discovery. While scientists have equations to predict atomic combinations, the calculations become too complex for even modern computers when dealing with three-dimensional pharmaceutical molecules.
The company calculated approximately 5.2 million new "synthetic" three-dimensional molecules based on existing experimental data. These calculated molecules haven’t been observed in real-world settings but were derived using equations grounded in real-world data.
This publicly released dataset can train AI models to predict drug-protein binding much faster than manual calculations while maintaining accuracy. SandboxAQ plans to monetize its own AI models developed with this data, aiming to achieve results comparable to laboratory experiments but in virtual environments.
"This is a long-standing problem in biology that we’ve all, as an industry, been trying to solve for," said Nadia Harhen, general manager of AI simulation at SandboxAQ, on Tuesday. "All of these computationally generated structures are tagged to a ground-truth experimental data, and so when you pick this data set and you train models, you can actually use the synthetic data in a way that’s never been done before."
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